3-[(1Z)-2-but-1-en-2-ylsulfanyl-3-methylbuta-1,3-dienyl]-5,6-dihydro-1H-indole

C17H21NS — CID 166774489

IUPAC3-[(1Z)-2-but-1-en-2-ylsulfanyl-3-methylbuta-1,3-dienyl]-5,6-dihydro-1H-indole
SMILESC=C(CC)S/C(=C\c1c[nH]c2c1=CCCC=2)C(=C)C
InChIInChI=1S/C17H21NS/c1-5-13(4)19-17(12(2)3)10-14-11-18-16-9-7-6-8-15(14)16/h8-11,18H,2,4-7H2,1,3H3/b17-10-
InChIKeyFXHPVWXIAZRUPK-YVLHZVERSA-N
MW271.43 g/mol
LogP3.94
Rot. Bonds5

About 3-[(1Z)-2-but-1-en-2-ylsulfanyl-3-methylbuta-1,3-dienyl]-5,6-dihydro-1H-indole

3-[(1Z)-2-but-1-en-2-ylsulfanyl-3-methylbuta-1,3-dienyl]-5,6-dihydro-1H-indole (PubChem CID 166774489) has the molecular formula C17H21NS and a molecular weight of 271.43 g/mol. Its IUPAC name is 3-[(1Z)-2-but-1-en-2-ylsulfanyl-3-methylbuta-1,3-dienyl]-5,6-dihydro-1H-indole.

Molecular Properties

Compound Name3-[(1Z)-2-but-1-en-2-ylsulfanyl-3-methylbuta-1,3-dienyl]-5,6-dihydro-1H-indole
PubChem CID166774489
Molecular FormulaC17H21NS
Molecular Weight271.43 g/mol
Exact Mass271.14
IUPAC Name3-[(1Z)-2-but-1-en-2-ylsulfanyl-3-methylbuta-1,3-dienyl]-5,6-dihydro-1H-indole
SMILESC=C(CC)S/C(=C\c1c[nH]c2c1=CCCC=2)C(=C)C
InChIInChI=1S/C17H21NS/c1-5-13(4)19-17(12(2)3)10-14-11-18-16-9-7-6-8-15(14)16/h8-11,18H,2,4-7H2,1,3H3/b17-10-
InChIKeyFXHPVWXIAZRUPK-YVLHZVERSA-N
XLogP3.94
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[(1Z)-2-but-1-en-2-ylsulfanyl-3-methylbuta-1,3-dienyl]-5,6-dihydro-1H-indole with MolForge

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Related Compounds

(3Z)-3-[(E)-2-(6-ethyl-2H-thiopyran-3-yl)but-2-enylidene]-2,4-dimethyl-1,2-dihydropyrrole
CID 129132369
ethane;3-methyl-5,6-dihydro-1H-indole
CID 143453668
ethane;3-methyl-5,6-dihydro-1H-indole
CID 153553182
ethane;3-methyl-5,6-dihydro-1H-indole
CID 154680136
(4Z)-N-(2,3-dihydrothiophen-4-ylmethyl)-6,7-dimethyl-3-methylideneocta-1,4,6-trien-2-amine
CID 155001808
2-but-1-en-2-yl-N-propyl-3a,4-dihydro-1-benzothiophen-3-amine
CID 164080345
N-methyl-1-[2-[(Z)-prop-1-enyl]-3a,7a-dihydro-1-benzothiophen-6-yl]ethenamine
CID 170142680
1-(3-ethyl-4-methylsulfanylcyclopenta-1,3-dien-1-yl)-N-[(3-methylcyclohepta-1,3,5-trien-1-yl)methyl]ethenamine
CID 170389780

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-2-but-1-en-2-ylsulfanyl-3-methylbuta-1,3-dienyl]-5,6-dihydro-1H-indole?
The IUPAC name of 3-[(1Z)-2-but-1-en-2-ylsulfanyl-3-methylbuta-1,3-dienyl]-5,6-dihydro-1H-indole (CID 166774489) is 3-[(1Z)-2-but-1-en-2-ylsulfanyl-3-methylbuta-1,3-dienyl]-5,6-dihydro-1H-indole.
What is the SMILES notation for 3-[(1Z)-2-but-1-en-2-ylsulfanyl-3-methylbuta-1,3-dienyl]-5,6-dihydro-1H-indole?
The canonical SMILES for 3-[(1Z)-2-but-1-en-2-ylsulfanyl-3-methylbuta-1,3-dienyl]-5,6-dihydro-1H-indole is C=C(CC)S/C(=C\c1c[nH]c2c1=CCCC=2)C(=C)C.
What is the InChIKey of 3-[(1Z)-2-but-1-en-2-ylsulfanyl-3-methylbuta-1,3-dienyl]-5,6-dihydro-1H-indole?
The InChIKey is FXHPVWXIAZRUPK-YVLHZVERSA-N. The full InChI is InChI=1S/C17H21NS/c1-5-13(4)19-17(12(2)3)10-14-11-18-16-9-7-6-8-15(14)16/h8-11,18H,2,4-7H2,1,3H3/b17-10-.
What are the key properties of 3-[(1Z)-2-but-1-en-2-ylsulfanyl-3-methylbuta-1,3-dienyl]-5,6-dihydro-1H-indole?
3-[(1Z)-2-but-1-en-2-ylsulfanyl-3-methylbuta-1,3-dienyl]-5,6-dihydro-1H-indole has a molecular weight of 271.43 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-2-but-1-en-2-ylsulfanyl-3-methylbuta-1,3-dienyl]-5,6-dihydro-1H-indole is sourced from PubChem (CID 166774489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).